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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Na3InF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Na–F bond distances ranging from 2.27–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.88 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of In–F bond distances ranging from 2.10–2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one In3+ atom. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form distorted corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom.